MMsINC Database Search


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MMsINC code: MMs02411077

Type: Neutral
Formula: C₉H₁₁N₅O₂

SMILES:

O=C1NC=Nc2n(cnc12)CCNC(=O)C

InChI:

InChI=1/C9H11N5O2/c1-6(15)10-2-3-14-5-13-7-8(14)11-4-12-9(7)16/h4-5H,2-3H2,1H3,(H,10,15)(H,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2467 kcal/mol

Physical Properties
Molecular Weight: 221.22 g/mol	logS: -1.23007	SlogP: -0.3112	Reactive groups: 0

Topological Properties
Globularity: 0.0528781	Sterimol/B1: 3.27504	Sterimol/B2: 3.4113	Sterimol/B3: 3.77514
Sterimol/B4: 5.27381	Sterimol/L: 14.0643

Surface and Volume Properties
Accessible surface: 425.716	Positive charged surface: 297.693	Negative charged surface: 128.024	Volume: 197.125
Hydrophobic surface: 231.691	Hydrophilic surface: 194.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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.