MMsINC Database Search


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MMsINC code: MMs03279108

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O=C(N\N=C\c1ccc(cc1)CC)Cn1nc(nn1)-c1ccccc1

InChI:

InChI=1/C18H18N6O/c1-2-14-8-10-15(11-9-14)12-19-20-17(25)13-24-22-18(21-23-24)16-6-4-3-5-7-16/h3-12H,2,13H2,1H3,(H,20,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1014 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -5.08398	SlogP: 2.31917	Reactive groups: 0

Topological Properties
Globularity: 0.0309858	Sterimol/B1: 2.14043	Sterimol/B2: 3.42166	Sterimol/B3: 4.04803
Sterimol/B4: 7.29999	Sterimol/L: 20.2665

Surface and Volume Properties
Accessible surface: 643.389	Positive charged surface: 372.811	Negative charged surface: 270.578	Volume: 323.375
Hydrophobic surface: 477.284	Hydrophilic surface: 166.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.