MMsINC Database Search


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MMsINC code: MMs01000423

Type: Neutral
Formula: C₁₂H₁₃N₅O

SMILES:

O=C1n2nc(nc2NC(C1)c1ccc(cc1)C)N

InChI:

InChI=1/C12H13N5O/c1-7-2-4-8(5-3-7)9-6-10(18)17-12(14-9)15-11(13)16-17/h2-5,9H,6H2,1H3,(H3,13,14,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3055 kcal/mol

Physical Properties
Molecular Weight: 243.27 g/mol	logS: -3.2581	SlogP: 1.46132	Reactive groups: 0

Topological Properties
Globularity: 0.124473	Sterimol/B1: 2.48279	Sterimol/B2: 3.75706	Sterimol/B3: 4.23541
Sterimol/B4: 6.57096	Sterimol/L: 12.4764

Surface and Volume Properties
Accessible surface: 448.024	Positive charged surface: 272.801	Negative charged surface: 175.223	Volume: 222.5
Hydrophobic surface: 248.656	Hydrophilic surface: 199.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.