MMsINC Database Search


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MMsINC code: MMs01690101

Type: Neutral
Formula: C₁₇H₁₆N₆O₃

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)c1nccnc1)C

InChI:

InChI=1/C17H16N6O3/c1-22(16(25)12-9-19-7-8-20-12)13-14(18)23(17(26)21-15(13)24)10-11-5-3-2-4-6-11/h2-9H,10,18H2,1H3,(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.983 kcal/mol

Physical Properties
Molecular Weight: 352.354 g/mol	logS: -1.65775	SlogP: 0.6948	Reactive groups: 0

Topological Properties
Globularity: 0.117696	Sterimol/B1: 2.34438	Sterimol/B2: 3.58279	Sterimol/B3: 5.11774
Sterimol/B4: 6.12073	Sterimol/L: 16.2892

Surface and Volume Properties
Accessible surface: 567.342	Positive charged surface: 387.856	Negative charged surface: 179.486	Volume: 312.5
Hydrophobic surface: 375.543	Hydrophilic surface: 191.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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.