MMsINC Database Search


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MMsINC code: MMs01661043

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2n[nH]nc12)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7307 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -1.1906	SlogP: 0.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0816059	Sterimol/B1: 2.13502	Sterimol/B2: 3.94889	Sterimol/B3: 3.9989
Sterimol/B4: 6.11969	Sterimol/L: 12.74

Surface and Volume Properties
Accessible surface: 420.891	Positive charged surface: 298.901	Negative charged surface: 121.99	Volume: 202.375
Hydrophobic surface: 225.722	Hydrophilic surface: 195.169

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.