MMsINC Database Search


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MMsINC code: MMs02375651

Type: Neutral
Formula: C₁₀H₁₅N₅

SMILES:

n1cnc2n(cnc2c1NCC(C)C)C

InChI:

InChI=1/C10H15N5/c1-7(2)4-11-9-8-10(13-5-12-9)15(3)6-14-8/h5-7H,4H2,1-3H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1116 kcal/mol

Physical Properties
Molecular Weight: 205.265 g/mol	logS: -2.20442	SlogP: 1.7904	Reactive groups: 0

Topological Properties
Globularity: 0.0361408	Sterimol/B1: 2.42087	Sterimol/B2: 2.76179	Sterimol/B3: 3.58365
Sterimol/B4: 6.29049	Sterimol/L: 14.1561

Surface and Volume Properties
Accessible surface: 439.419	Positive charged surface: 365.459	Negative charged surface: 73.96	Volume: 207
Hydrophobic surface: 302.518	Hydrophilic surface: 136.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.