MMsINC Database Search


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MMsINC code: MMs00073653

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC(=O)NC)C

InChI:

InChI=1/C9H11N5O3/c1-10-5(15)3-14-4-11-7-6(14)8(16)12-9(17)13(7)2/h4H,3H2,1-2H3,(H,10,15)(H,12,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.7136 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -0.96689	SlogP: -0.8049	Reactive groups: 0

Topological Properties
Globularity: 0.0840872	Sterimol/B1: 2.23512	Sterimol/B2: 3.84196	Sterimol/B3: 4.35638
Sterimol/B4: 4.99415	Sterimol/L: 13.7066

Surface and Volume Properties
Accessible surface: 424.636	Positive charged surface: 329.883	Negative charged surface: 94.7529	Volume: 202.75
Hydrophobic surface: 241.948	Hydrophilic surface: 182.688

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.