MMsINC Database Search


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MMsINC code: MMs00125403

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)N)C

InChI:

InChI=1/C9H13N5O2/c1-3-4-14-5-6(11-8(14)10)13(2)9(16)12-7(5)15/h3-4H2,1-2H3,(H2,10,11)(H,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.7776 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -1.64592	SlogP: 0.4413	Reactive groups: 0

Topological Properties
Globularity: 0.053017	Sterimol/B1: 2.43311	Sterimol/B2: 3.14723	Sterimol/B3: 3.67013
Sterimol/B4: 5.80672	Sterimol/L: 12.5267

Surface and Volume Properties
Accessible surface: 414.2	Positive charged surface: 304.249	Negative charged surface: 109.951	Volume: 199.375
Hydrophobic surface: 186.761	Hydrophilic surface: 227.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.