MMsINC Database Search


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MMsINC code: MMs02893532

Type: Neutral
Formula: C₈H₁₃N₃

SMILES:

n1c(C)c(cc(NC)c1N)C

InChI:

InChI=1/C8H13N3/c1-5-4-7(10-3)8(9)11-6(5)2/h4,10H,1-3H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1248 kcal/mol

Physical Properties
Molecular Weight: 151.213 g/mol	logS: -0.4292	SlogP: 1.32234	Reactive groups: 0

Topological Properties
Globularity: 0.0343967	Sterimol/B1: 2.32992	Sterimol/B2: 2.38036	Sterimol/B3: 2.51201
Sterimol/B4: 6.64019	Sterimol/L: 10.7028

Surface and Volume Properties
Accessible surface: 355.078	Positive charged surface: 270.465	Negative charged surface: 84.6132	Volume: 161
Hydrophobic surface: 260.06	Hydrophilic surface: 95.018

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.