MMsINC Database Search


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MMsINC code: MMs00456548

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

OC(=O)c1ccc(nc1)N1CCNCC1

InChI:

InChI=1/C10H13N3O2/c14-10(15)8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1124 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -0.25059	SlogP: 0.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0388621	Sterimol/B1: 2.39415	Sterimol/B2: 2.52261	Sterimol/B3: 3.38809
Sterimol/B4: 5.01235	Sterimol/L: 13.4235

Surface and Volume Properties
Accessible surface: 402.28	Positive charged surface: 313.969	Negative charged surface: 88.3107	Volume: 193.125
Hydrophobic surface: 256.832	Hydrophilic surface: 145.448

Pharmacophoric Properties
Hydrogen bond donors: 3	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.