MMsINC Database Search


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MMsINC code: MMs00480145

Type: Neutral
Formula: C₁₀H₁₅N₃O₂

SMILES:

OC(=O)c1cccnc1NCCCCN

InChI:

InChI=1/C10H15N3O2/c11-5-1-2-6-12-9-8(10(14)15)4-3-7-13-9/h3-4,7H,1-2,5-6,11H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8814 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -0.29876	SlogP: 0.9306	Reactive groups: 0

Topological Properties
Globularity: 0.0194525	Sterimol/B1: 2.36922	Sterimol/B2: 2.53148	Sterimol/B3: 3.26992
Sterimol/B4: 6.50045	Sterimol/L: 14.3972

Surface and Volume Properties
Accessible surface: 446.44	Positive charged surface: 344.422	Negative charged surface: 102.018	Volume: 205
Hydrophobic surface: 267.21	Hydrophilic surface: 179.23

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.