MMsINC Database Search


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MMsINC code: MMs02319684

Type: Neutral
Formula: C₇H₁₁N₃

SMILES:

Nc1cc(N)cc(N)c1C

InChI:

InChI=1/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6031 kcal/mol

Physical Properties
Molecular Weight: 137.186 g/mol	logS: -0.70799	SlogP: 0.74162	Reactive groups: 0

Topological Properties
Globularity: 0.0176207	Sterimol/B1: 2.10206	Sterimol/B2: 2.51225	Sterimol/B3: 4.55824
Sterimol/B4: 4.55932	Sterimol/L: 9.59461

Surface and Volume Properties
Accessible surface: 324.229	Positive charged surface: 231.117	Negative charged surface: 93.1128	Volume: 139.75
Hydrophobic surface: 159.019	Hydrophilic surface: 165.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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.