MMsINC Database Search


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MMsINC code: MMs02904641

Type: Neutral
Formula: C₁₀H₁₁N₃

SMILES:

n1c2c(ccc1)c(N)c(NC)cc2

InChI:

InChI=1/C10H11N3/c1-12-9-5-4-8-7(10(9)11)3-2-6-13-8/h2-6,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2577 kcal/mol

Physical Properties
Molecular Weight: 173.219 g/mol	logS: -1.49076	SlogP: 1.8587	Reactive groups: 0

Topological Properties
Globularity: 0.00934928	Sterimol/B1: 2.37426	Sterimol/B2: 2.37613	Sterimol/B3: 4.25014
Sterimol/B4: 4.4371	Sterimol/L: 12.1242

Surface and Volume Properties
Accessible surface: 368.668	Positive charged surface: 267.562	Negative charged surface: 95.1359	Volume: 175.375
Hydrophobic surface: 286.207	Hydrophilic surface: 82.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.