MMsINC Database Search


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MMsINC code: MMs00563215

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C1n2c3c(nc2NC(=N1)N)cccc3

InChI:

InChI=1/C18H16N6O/c1-25-10-6-7-11-12(9-20-14(11)8-10)16-22-17(19)23-18-21-13-4-2-3-5-15(13)24(16)18/h2-9,16,20H,1H3,(H3,19,21,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2807 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -4.68215	SlogP: 2.9088	Reactive groups: 0

Topological Properties
Globularity: 0.0934282	Sterimol/B1: 2.75153	Sterimol/B2: 4.74646	Sterimol/B3: 4.80157
Sterimol/B4: 7.05528	Sterimol/L: 16.5489

Surface and Volume Properties
Accessible surface: 558.292	Positive charged surface: 369.468	Negative charged surface: 185.353	Volume: 308
Hydrophobic surface: 365.124	Hydrophilic surface: 193.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.