MMsINC Database Search


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MMsINC code: MMs02102091

Type: Neutral
Formula: C₁₀H₁₁N₅O

SMILES:

O=C(NN)c1ncn(c1)-c1nc(ccc1)C

InChI:

InChI=1/C10H11N5O/c1-7-3-2-4-9(13-7)15-5-8(12-6-15)10(16)14-11/h2-6H,11H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8897 kcal/mol

Physical Properties
Molecular Weight: 217.232 g/mol	logS: -1.45845	SlogP: 0.17922	Reactive groups: 0

Topological Properties
Globularity: 0.006025	Sterimol/B1: 2.15739	Sterimol/B2: 2.19462	Sterimol/B3: 2.5156
Sterimol/B4: 6.3714	Sterimol/L: 14.5073

Surface and Volume Properties
Accessible surface: 434.611	Positive charged surface: 274.04	Negative charged surface: 160.571	Volume: 201.25
Hydrophobic surface: 255.453	Hydrophilic surface: 179.158

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.