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MMsINC code: MMs00490543

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCN)C

InChI:

InChI=1/C9H13N5O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.919 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -0.37969	SlogP: -0.25	Reactive groups: 0

Topological Properties
Globularity: 0.0622031	Sterimol/B1: 2.55118	Sterimol/B2: 2.74942	Sterimol/B3: 3.11957
Sterimol/B4: 6.74327	Sterimol/L: 12.2657

Surface and Volume Properties
Accessible surface: 416.741	Positive charged surface: 345.711	Negative charged surface: 71.0301	Volume: 201
Hydrophobic surface: 260.942	Hydrophilic surface: 155.799

Pharmacophoric Properties
Hydrogen bond donors: 1	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.