MMsINC Database Search


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MMsINC code: MMs00093589

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

O(CCn1c2ncnc(N)c2nc1)c1ccccc1C

InChI:

InChI=1/C14H15N5O/c1-10-4-2-3-5-11(10)20-7-6-19-9-18-12-13(15)16-8-17-14(12)19/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8994 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.40328	SlogP: 2.06232	Reactive groups: 0

Topological Properties
Globularity: 0.0855379	Sterimol/B1: 2.09746	Sterimol/B2: 4.05304	Sterimol/B3: 4.6961
Sterimol/B4: 6.51161	Sterimol/L: 15.7875

Surface and Volume Properties
Accessible surface: 515.253	Positive charged surface: 370.662	Negative charged surface: 144.591	Volume: 257.75
Hydrophobic surface: 359.12	Hydrophilic surface: 156.133

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.